5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine

C23H29F2N5O — CID 164856901

IUPAC5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine
SMILESCCc1cc(C#CCN2CCC(F)(F)CC2)cnc1-c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C23H29F2N5O/c1-2-19-14-18(6-5-10-29-11-8-23(24,25)9-12-29)15-26-22(19)21-17-30(28-27-21)16-20-7-3-4-13-31-20/h14-15,17,20H,2-4,7-13,16H2,1H3
InChIKeyQMSGOEWXMSVKND-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.55
Rot. Bonds5

About 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine

5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine (PubChem CID 164856901) has the molecular formula C23H29F2N5O and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine.

Molecular Properties

Compound Name5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine
PubChem CID164856901
Molecular FormulaC23H29F2N5O
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine
SMILESCCc1cc(C#CCN2CCC(F)(F)CC2)cnc1-c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C23H29F2N5O/c1-2-19-14-18(6-5-10-29-11-8-23(24,25)9-12-29)15-26-22(19)21-17-30(28-27-21)16-20-7-3-4-13-31-20/h14-15,17,20H,2-4,7-13,16H2,1H3
InChIKeyQMSGOEWXMSVKND-UHFFFAOYSA-N
XLogP3.55
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine?
The IUPAC name of 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine (CID 164856901) is 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine.
What is the SMILES notation for 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine?
The canonical SMILES for 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine is CCc1cc(C#CCN2CCC(F)(F)CC2)cnc1-c1cn(CC2CCCCO2)nn1.
What is the InChIKey of 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine?
The InChIKey is QMSGOEWXMSVKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O/c1-2-19-14-18(6-5-10-29-11-8-23(24,25)9-12-29)15-26-22(19)21-17-30(28-27-21)16-20-7-3-4-13-31-20/h14-15,17,20H,2-4,7-13,16H2,1H3.
What are the key properties of 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine?
5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine has a molecular weight of 429.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-ethyl-2-[1-(oxan-2-ylmethyl)triazol-4-yl]pyridine is sourced from PubChem (CID 164856901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).